5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one

C25H30FN5O2 — CID 177138004

IUPAC5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4ccc(=O)n(C)c4)C3)nc(C3CCC(F)CC3)c2nc1C
InChIInChI=1S/C25H30FN5O2/c1-14-15(2)28-25-23(27-14)22(16-4-7-19(26)8-5-16)29-24(30-25)17-10-11-33-20(12-17)18-6-9-21(32)31(3)13-18/h6,9,13,16-17,19-20H,4-5,7-8,10-12H2,1-3H3/t16?,17-,19?,20+/m0/s1
InChIKeyHGKOLOSYEBYWCN-CAOKTKFFSA-N
MW451.55 g/mol
LogP4.37
Rot. Bonds3

About 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one

5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one (PubChem CID 177138004) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
PubChem CID177138004
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
SMILESCc1nc2nc([C@H]3CCO[C@@H](c4ccc(=O)n(C)c4)C3)nc(C3CCC(F)CC3)c2nc1C
InChIInChI=1S/C25H30FN5O2/c1-14-15(2)28-25-23(27-14)22(16-4-7-19(26)8-5-16)29-24(30-25)17-10-11-33-20(12-17)18-6-9-21(32)31(3)13-18/h6,9,13,16-17,19-20H,4-5,7-8,10-12H2,1-3H3/t16?,17-,19?,20+/m0/s1
InChIKeyHGKOLOSYEBYWCN-CAOKTKFFSA-N
XLogP4.37
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(4-cyclohexyl-6-methoxy-7-methylpteridin-2-yl)oxan-2-yl]-1-methylpyridin-2-one;ethane
CID 177138171
5-[4-[4-(4-chlorobut-1-en-2-yl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138258
5-[4-[6,7-dimethyl-4-[4-(trifluoromethyl)-2-bicyclo[2.1.0]pentanyl]pteridin-2-yl]oxan-2-yl]-1-(oxetan-3-yl)pyridin-2-one
CID 177138269
4-(4,4-difluorocyclohexyl)-6,7-dimethyl-2-[(2S,4R)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pteridine
CID 157045008
5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one
CID 177138262
5-[4-(4-cuban-1-yl-6,7-dimethylpteridin-2-yl)oxan-2-yl]-1-(dimethylamino)pyridin-2-one
CID 177138559
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(4,4-difluorocyclohexyl)-6,7-dimethylpteridine
CID 166123326
1-cyclobutyl-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138228
1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
CID 177138395
5-[(2R)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138493
5-[(2R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1-(1,3-thiazol-4-yl)pyridin-2-one
CID 177138309
5-[(2R,4S,6R)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]-6-methyloxan-2-yl]-1-methylpyridin-2-one
CID 177138458

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one (CID 177138004) is 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one is Cc1nc2nc([C@H]3CCO[C@@H](c4ccc(=O)n(C)c4)C3)nc(C3CCC(F)CC3)c2nc1C.
What is the InChIKey of 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
The InChIKey is HGKOLOSYEBYWCN-CAOKTKFFSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-14-15(2)28-25-23(27-14)22(16-4-7-19(26)8-5-16)29-24(30-25)17-10-11-33-20(12-17)18-6-9-21(32)31(3)13-18/h6,9,13,16-17,19-20H,4-5,7-8,10-12H2,1-3H3/t16?,17-,19?,20+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one?
5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one has a molecular weight of 451.55 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-[4-(4-fluorocyclohexyl)-6,7-dimethylpteridin-2-yl]oxan-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 177138004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).